Molcas Forum

imardio

Member

Registered: 2018-07-27

Posts: 5

[SOLVED] Problem when rotating orbitals: Wrong symmetry specie in pair

Hi everyone,

I'm running a (23,16) CASSCF calculation. It runs, but gets four unwanted Fe 3p orbitals in the active space (I have two iron ions).
Then I proceed to rotate them with the desired Fe 3d orbitals and the calculation dies.

My input is the following.

NACTel
 23 0 0
Spin
 2
Inactive
 148
Ras2
 16
CIRoot
 1 1 1
LevShft
 5.0
Iterations
 200 100
Cholesky
Alter
4
4 130 157
4 138 151
4 140 150
4 142 149
LumOrb
End of Input

The only information I get in the output file is the following:

 ***************** ERROR *****************
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    MAlter input is wrong.                                               ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
 Wrong symmetry specie in pair                      1

I have similar systems with three orbitals to rotate instead of four. I'm having exactly the same issue and I'm lost.

Any help you can provide will be truly appreciated.
Thanks in advance.

Imardio

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: [SOLVED] Problem when rotating orbitals: Wrong symmetry specie in pair

You are doing a calculation without symmetry, but you are specifying orbitals in irrep 4 in the Alter keyword. It should probably be:

Alter
4
1 130 157
1 138 151
1 140 150
1 142 149

imardio

Member

Registered: 2018-07-27

Posts: 5

Re: [SOLVED] Problem when rotating orbitals: Wrong symmetry specie in pair

You are doing a calculation without symmetry, but you are specifying orbitals in irrep 4 in the Alter keyword. It should probably be:

Alter
4
1 130 157
1 138 151
1 140 150
1 142 149

Thanks a lot! That was the issue.

Best,
Imardio